tert-butyl (NZ)-N-[(11E)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotetradec-11-en-5-ylidene]carbamate

C17H27N3O5 — CID 155759956

IUPACtert-butyl (NZ)-N-[(11E)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotetradec-11-en-5-ylidene]carbamate
SMILES[2H]C([2H])([2H])N1CC(=O)OCC/C=C/CCCC(=O)N/C1=N/C(=O)OC(C)(C)C
InChIInChI=1S/C17H27N3O5/c1-17(2,3)25-16(23)19-15-18-13(21)10-8-6-5-7-9-11-24-14(22)12-20(15)4/h5,7H,6,8-12H2,1-4H3,(H,18,19,21,23)/b7-5+/i4D3
InChIKeyQQEKEXGBCRYWGQ-XLEWEENTSA-N
MW356.44 g/mol
LogP2.00
Rot. Bonds1

About tert-butyl (NZ)-N-[(11E)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotetradec-11-en-5-ylidene]carbamate

tert-butyl (NZ)-N-[(11E)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotetradec-11-en-5-ylidene]carbamate (PubChem CID 155759956) has the molecular formula C17H27N3O5 and a molecular weight of 356.44 g/mol. Its IUPAC name is tert-butyl (NZ)-N-[(11E)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotetradec-11-en-5-ylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NZ)-N-[(11E)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotetradec-11-en-5-ylidene]carbamate
PubChem CID155759956
Molecular FormulaC17H27N3O5
Molecular Weight356.44 g/mol
Exact Mass356.21
IUPAC Nametert-butyl (NZ)-N-[(11E)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotetradec-11-en-5-ylidene]carbamate
SMILES[2H]C([2H])([2H])N1CC(=O)OCC/C=C/CCCC(=O)N/C1=N/C(=O)OC(C)(C)C
InChIInChI=1S/C17H27N3O5/c1-17(2,3)25-16(23)19-15-18-13(21)10-8-6-5-7-9-11-24-14(22)12-20(15)4/h5,7H,6,8-12H2,1-4H3,(H,18,19,21,23)/b7-5+/i4D3
InChIKeyQQEKEXGBCRYWGQ-XLEWEENTSA-N
XLogP2.00
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (NZ)-N-[(11E)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotetradec-11-en-5-ylidene]carbamate?
The IUPAC name of tert-butyl (NZ)-N-[(11E)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotetradec-11-en-5-ylidene]carbamate (CID 155759956) is tert-butyl (NZ)-N-[(11E)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotetradec-11-en-5-ylidene]carbamate.
What is the SMILES notation for tert-butyl (NZ)-N-[(11E)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotetradec-11-en-5-ylidene]carbamate?
The canonical SMILES for tert-butyl (NZ)-N-[(11E)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotetradec-11-en-5-ylidene]carbamate is [2H]C([2H])([2H])N1CC(=O)OCC/C=C/CCCC(=O)N/C1=N/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (NZ)-N-[(11E)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotetradec-11-en-5-ylidene]carbamate?
The InChIKey is QQEKEXGBCRYWGQ-XLEWEENTSA-N. The full InChI is InChI=1S/C17H27N3O5/c1-17(2,3)25-16(23)19-15-18-13(21)10-8-6-5-7-9-11-24-14(22)12-20(15)4/h5,7H,6,8-12H2,1-4H3,(H,18,19,21,23)/b7-5+/i4D3.
What are the key properties of tert-butyl (NZ)-N-[(11E)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotetradec-11-en-5-ylidene]carbamate?
tert-butyl (NZ)-N-[(11E)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotetradec-11-en-5-ylidene]carbamate has a molecular weight of 356.44 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NZ)-N-[(11E)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotetradec-11-en-5-ylidene]carbamate is sourced from PubChem (CID 155759956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).